CID 3085384

68555-85-1

Structural Information

Molecular Formula
C36H63Br12O9P
SMILES
CCC(COC[C@H](CBr)Br)(COC[C@H](CBr)Br)COP(OCC(CC)(COC[C@H](CBr)Br)COC[C@H](CBr)Br)OCC(CC)(COC[C@H](CBr)Br)COC[C@@H](CBr)Br
InChI
InChI=1S/C36H63Br12O9P/c1-4-34(19-49-13-28(43)7-37,20-50-14-29(44)8-38)25-55-58(56-26-35(5-2,21-51-15-30(45)9-39)22-52-16-31(46)10-40)57-27-36(6-3,23-53-17-32(47)11-41)24-54-18-33(48)12-42/h28-33H,4-27H2,1-3H3/t28-,29-,30-,31-,32-,33+,36?/m0/s1
InChIKey
ASYBWYWLNBRONT-DBTSGMGUSA-N
Compound name
bis[2,2-bis[[(2R)-2,3-dibromopropoxy]methyl]butyl] [2-[[(2S)-2,3-dibromopropoxy]methyl]-2-[[(2R)-2,3-dibromopropoxy]methyl]butyl] phosphite
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1617.441 Da
Monoisotopic Mass

11.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1618.4483 361.7
[M+Na]+ 1640.4302 361.7
[M-H]- 1616.4337 361.7
[M+NH4]+ 1635.4748 361.8
[M+K]+ 1656.4042 361.8
[M+H-H2O]+ 1600.4383 361.7
[M+HCOO]- 1662.4392 361.7
[M+CH3COO]- 1676.4549 254.2
[M+Na-2H]- 1638.4157 361.7
[M]+ 1617.4405 361.7
[M]- 1617.4415 361.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.